4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase ID: 471459
• Molecular Formular: C18H23FN4O2
• Molecular Mass: 346.3992232
• Monoisotopic Mass: 346.18050422
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CC2(OCC1)CNCCOC2
• Canonical SMILES: Fc1ccc(c(c1)CN1CCOC2(C1)CNCCOC2)n1cccn1
• InChI: InChI=1S/C18H23FN4O2/c19-16-2-3-17(23-6-1-4-21-23)15(10-16)11-22-7-9-25-18(13-22)12-20-5-8-24-14-18/h1-4,6,10,20H,5,7-9,11-14H2
• InChIKey: BTUYOCMAXAJESB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 4-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• Synonyms: 4-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.045934
• LogD (pH = 7.4): -0.40771857
• Log P: 1.3252945
• Molar Refractivity: 93.612 cm^3
• Polarizability: 36.617344 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.71
• LOG S: -2.18
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 3